data_A1H4K
# 
_chem_comp.id                                    A1H4K 
_chem_comp.name                                  "7-azanyl-N-pyridin-3-yl-3H-pyrrolo[3,2-b]pyridine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H11 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-15 
_chem_comp.pdbx_modified_date                    2024-03-15 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        253.259 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H4K 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8S07 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1H4K N1  N1  N 0 1 N N N N N N -7.450  10.110 13.740 3.475  2.594  0.295  N1  A1H4K 1  
A1H4K C4  C1  C 0 1 Y N N N N N -5.392  9.619  10.792 5.169  -0.630 -0.145 C4  A1H4K 2  
A1H4K C6  C2  C 0 1 Y N N N N N -6.384  7.590  11.296 2.902  -1.028 -0.128 C6  A1H4K 3  
A1H4K C7  C3  C 0 1 N N N N N N -6.716  6.278  11.251 1.554  -1.714 -0.178 C7  A1H4K 4  
A1H4K C8  C4  C 0 1 N N N N N N -7.579  5.997  12.289 0.577  -0.566 -0.016 C8  A1H4K 5  
A1H4K C10 C5  C 0 1 Y N N N N N -7.013  8.148  12.397 2.610  0.330  0.043  C10 A1H4K 6  
A1H4K C15 C6  C 0 1 Y N N N N N -10.076 3.947  15.795 -3.703 -0.767 0.564  C15 A1H4K 7  
A1H4K C2  C7  C 0 1 Y N N N N N -6.848  9.517  12.683 3.693  1.236  0.126  C2  A1H4K 8  
A1H4K C3  C8  C 0 1 Y N N N N N -6.024  10.247 11.837 4.985  0.726  0.023  C3  A1H4K 9  
A1H4K N5  N2  N 0 1 Y N N N N N -5.568  8.316  10.510 4.137  -1.456 -0.214 N5  A1H4K 10 
A1H4K N9  N3  N 0 1 N N N N N N -7.741  7.167  12.995 1.272  0.522  0.098  N9  A1H4K 11 
A1H4K C11 C9  C 0 1 N N N N N N -8.185  4.726  12.714 -0.891 -0.669 0.007  C11 A1H4K 12 
A1H4K O12 O1  O 0 1 N N N N N N -7.940  3.682  12.096 -1.426 -1.754 -0.111 O12 A1H4K 13 
A1H4K N13 N4  N 0 1 N N N N N N -9.001  4.749  13.805 -1.641 0.440  0.159  N13 A1H4K 14 
A1H4K C14 C10 C 0 1 Y N N N N N -9.584  3.675  14.531 -3.035 0.357  0.083  C14 A1H4K 15 
A1H4K C16 C11 C 0 1 Y N N N N N -10.609 2.932  16.544 -5.084 -0.803 0.467  C16 A1H4K 16 
A1H4K C17 C12 C 0 1 Y N N N N N -10.644 1.659  16.013 -5.750 0.271  -0.095 C17 A1H4K 17 
A1H4K N18 N5  N 0 1 Y N N N N N -10.179 1.376  14.796 -5.088 1.323  -0.536 N18 A1H4K 18 
A1H4K C19 C13 C 0 1 Y N N N N N -9.650  2.364  14.069 -3.773 1.393  -0.473 C19 A1H4K 19 
A1H4K H23 H1  H 0 1 N N N N N N -8.000  9.436  14.232 2.569  2.936  0.358  H23 A1H4K 20 
A1H4K H22 H2  H 0 1 N N N N N N -6.754  10.484 14.353 4.228  3.203  0.354  H22 A1H4K 21 
A1H4K H25 H3  H 0 1 N N N N N N -4.725  10.197 10.170 6.172  -1.024 -0.225 H25 A1H4K 22 
A1H4K H26 H4  H 0 1 N N N N N N -7.207  6.055  10.292 1.409  -2.210 -1.138 H26 A1H4K 23 
A1H4K H28 H5  H 0 1 N N N N N N -10.040 4.952  16.188 -3.157 -1.591 0.999  H28 A1H4K 24 
A1H4K H24 H6  H 0 1 N N N N N N -5.881  11.305 12.000 5.837  1.388  0.074  H24 A1H4K 25 
A1H4K H27 H8  H 0 1 N N N N N N -9.224  5.662  14.148 -1.214 1.296  0.321  H27 A1H4K 26 
A1H4K H29 H9  H 0 1 N N N N N N -10.996 3.125  17.534 -5.635 -1.660 0.825  H29 A1H4K 27 
A1H4K H30 H10 H 0 1 N N N N N N -11.065 0.861  16.606 -6.826 0.248  -0.174 H30 A1H4K 28 
A1H4K H31 H11 H 0 1 N N N N N N -9.260  2.137  13.088 -3.266 2.270  -0.849 H31 A1H4K 29 
A1H4K H1  H12 H 0 1 N N N N N N -5.808  5.664  11.350 1.452  -2.425 0.642  H1  A1H4K 30 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1H4K N5  C4  DOUB Y N 1  
A1H4K N5  C6  SING Y N 2  
A1H4K C4  C3  SING Y N 3  
A1H4K C7  C6  SING N N 4  
A1H4K C7  C8  SING N N 5  
A1H4K C6  C10 DOUB Y N 6  
A1H4K C3  C2  DOUB Y N 7  
A1H4K O12 C11 DOUB N N 8  
A1H4K C8  C11 SING N N 9  
A1H4K C8  N9  DOUB N N 10 
A1H4K C10 C2  SING Y N 11 
A1H4K C10 N9  SING N N 12 
A1H4K C2  N1  SING N N 13 
A1H4K C11 N13 SING N N 14 
A1H4K N13 C14 SING N N 15 
A1H4K C19 C14 DOUB Y N 16 
A1H4K C19 N18 SING Y N 17 
A1H4K C14 C15 SING Y N 18 
A1H4K N18 C17 DOUB Y N 19 
A1H4K C15 C16 DOUB Y N 20 
A1H4K C17 C16 SING Y N 21 
A1H4K N1  H23 SING N N 22 
A1H4K N1  H22 SING N N 23 
A1H4K C4  H25 SING N N 24 
A1H4K C7  H26 SING N N 25 
A1H4K C15 H28 SING N N 26 
A1H4K C3  H24 SING N N 27 
A1H4K N13 H27 SING N N 28 
A1H4K C16 H29 SING N N 29 
A1H4K C17 H30 SING N N 30 
A1H4K C19 H31 SING N N 31 
A1H4K C7  H1  SING N N 32 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1H4K InChI            InChI                1.06  "InChI=1S/C13H11N5O/c14-9-3-5-16-10-6-11(18-12(9)10)13(19)17-8-2-1-4-15-7-8/h1-5,7H,6H2,(H2,14,16)(H,17,19)" 
A1H4K InChIKey         InChI                1.06  WZTIBBQJLYUYSO-UHFFFAOYSA-N                                                                                  
A1H4K SMILES_CANONICAL CACTVS               3.385 "Nc1ccnc2CC(=Nc12)C(=O)Nc3cccnc3"                                                                            
A1H4K SMILES           CACTVS               3.385 "Nc1ccnc2CC(=Nc12)C(=O)Nc3cccnc3"                                                                            
A1H4K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)NC(=O)C2=Nc3c(ccnc3C2)N"                                                                          
A1H4K SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)NC(=O)C2=Nc3c(ccnc3C2)N"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1H4K 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "7-azanyl-~{N}-pyridin-3-yl-3~{H}-pyrrolo[3,2-b]pyridine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H4K "Create component" 2024-02-15 PDBE 
A1H4K "Initial release"  2024-03-20 RCSB 
# 
